Shang Honghui, Yang Jinlong
State Key Laboratory of Computer Architecture, Institute of Computing Technology, Chinese Academy of Sciences, Beijing, China.
Hefei National Laboratory for Physical Sciences at Microscale, Department of Chemical Physics, Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei, China.
Front Chem. 2020 Nov 10;8:589992. doi: 10.3389/fchem.2020.589992. eCollection 2020.
We present an implementation of the canonical and Laplace-transformed formulation of the second-order Møller-Plesset perturbation theory under periodic boundary conditions using numerical atomic orbitals. To validate our approach, we show that our results of the Laplace-transformed MP2 correlation correction for the total energy and the band gap are in excellent agreement with the results of the canonical MP2 formulation. We have calculated the binding energy curve for the stacked trans-polyacetylene at the Hartree-Fock + MP2 level as a preliminary application.
我们展示了在周期性边界条件下，使用数值原子轨道对二阶莫勒-普莱塞特微扰理论的正则和拉普拉斯变换形式的一种实现。为了验证我们的方法，我们表明，对于总能量和带隙的拉普拉斯变换后的MP2相关校正结果与正则MP2形式的结果非常吻合。作为初步应用，我们已经计算了在哈特里-福克+MP2水平下堆叠反式聚乙炔的结合能曲线。
